Try beta.chemspider
4-(Chloromethyl)-2,5-dimethyl-1,3-oxazole
ClCc1nc(oc1C)C
InChI=1S/C6H8ClNO/c1-4-6(3-7)8-5(2)9-4/h3H2,1-2H3
VDYVFBKYKYWTRG-UHFFFAOYSA-N
CSID:5855351, http://www.chemspider.com/Chemical-Structure.5855351.html (accessed 22:25, Apr 23, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 199.01 (Adapted Stein & Brown method) Melting Pt (deg C): 23.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.379 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1250 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1655.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.808E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -3.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.976 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6762 Biowin2 (Non-Linear Model) : 0.5604 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5546 (weeks-months) Biowin4 (Primary Survey Model) : 3.4000 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3073 Biowin6 (MITI Non-Linear Model): 0.1386 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0705 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 46.3 Pa (0.347 mm Hg) Log Koa (Koawin est ): 5.976 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.48E-008 Octanol/air (Koa) model: 2.32E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.34E-006 Mackay model : 5.19E-006 Octanol/air (Koa) model: 1.86E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.7269 E-12 cm3/molecule-sec Half-Life = 1.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.196 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.76E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 751.8 Log Koc: 2.876 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.925 (BCF = 8.416) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 3.33E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 213.4 hours (8.891 days) Half-Life from Model Lake : 2429 hours (101.2 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 percent Total to Air: 0.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.17 26.4 1000 Water 28.7 900 1000 Soil 70 1.8e+003 1000 Sediment 0.127 8.1e+003 0 Persistence Time: 833 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight